tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate

C27H31F3N2O4 — CID 22591079

IUPACtert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILESCOc1ccc(-c2cc3c4c(c2)C2CN(C(=O)OC(C)(C)C)CCC2N4CCOC3)c(C(F)(F)F)c1
InChIInChI=1S/C27H31F3N2O4/c1-26(2,3)36-25(33)31-8-7-23-21(14-31)20-12-16(11-17-15-35-10-9-32(23)24(17)20)19-6-5-18(34-4)13-22(19)27(28,29)30/h5-6,11-13,21,23H,7-10,14-15H2,1-4H3
InChIKeyLNELCTOYEUXDAX-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.82
Rot. Bonds2

About tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate

tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (PubChem CID 22591079) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
PubChem CID22591079
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Nametert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
SMILESCOc1ccc(-c2cc3c4c(c2)C2CN(C(=O)OC(C)(C)C)CCC2N4CCOC3)c(C(F)(F)F)c1
InChIInChI=1S/C27H31F3N2O4/c1-26(2,3)36-25(33)31-8-7-23-21(14-31)20-12-16(11-17-15-35-10-9-32(23)24(17)20)19-6-5-18(34-4)13-22(19)27(28,29)30/h5-6,11-13,21,23H,7-10,14-15H2,1-4H3
InChIKeyLNELCTOYEUXDAX-UHFFFAOYSA-N
XLogP5.82
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The IUPAC name of tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate (CID 22591079) is tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The canonical SMILES for tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate is COc1ccc(-c2cc3c4c(c2)C2CN(C(=O)OC(C)(C)C)CCC2N4CCOC3)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
The InChIKey is LNELCTOYEUXDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-26(2,3)36-25(33)31-8-7-23-21(14-31)20-12-16(11-17-15-35-10-9-32(23)24(17)20)19-6-5-18(34-4)13-22(19)27(28,29)30/h5-6,11-13,21,23H,7-10,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate?
tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate is sourced from PubChem (CID 22591079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).